Molecule

ID:53898

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrN₂O₃
Molecular Mass
283.07818
Exact Mass
281.96400409
Charge
0
InChI
InChI=1S/C10H7BrN2O3/c1-5-8(10(14)15)9(16-13-5)7-3-2-6(11)4-12-7/h2-4H,1H3,(H,14,15)
InChIKey
LJPTWNZFJNDXOB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)c1onc(c1C(=O)O)C
Isomeric Smiles
c1(cnc(cc1)c1onc(c1C(=O)O)C)Br
Calculated Properties
JChem
Acid pKa
3.8792
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.004915185
LogD (pH = 7.4)
-1.5934327
Log P
1.6309013
Molar Refractivity
59.4553
Polarizability
23.417454
Polar Surface Area
76.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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